# DATE: 2022-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127, 8704 (2023).
# Anisotropic Interfacial Potential (AIP) parameters for water/graphene heterojunctions
# The parameters below are fitted against the DMC reference data that rescaled from PBE+MBD-NL.
#
# ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************
#    beta(A)    alpha    delta(A)  epsilon(meV)  C(meV)        d         sR      reff(A)   C6(meV*A^6)    S    rcut
# For graphene and hydrocarbons
C C  3.205843  7.511126  1.235334  1.528338E-5  37.530428  15.499947  0.7954443  3.681440  25.714535E3   1.0   2.0
H H  3.974540   6.53799  1.080633  0.6700556    0.8333833  15.022371  0.7490632  2.767223  1.6159581E3   1.0   1.2
C H  2.642950  12.91410  1.020257  0.9750012    25.340996  15.222927  0.8115998  3.887324  5.6874617E3   1.0   1.5
H C  2.642950  12.91410  1.020257  0.9750012    25.340996  15.222927  0.8115998  3.887324  5.6874617E3   1.0   1.5

# For water-graphene
C Ow  4.03686677 15.09817069  1.00000323 1.03838111  0.16372013 9.00010553 1.12057182 2.96484087 21887.14173222   1.0     2.0
C Hw  3.08246994  6.412090180 1.00000265 2.89390420 -1.85748759 9.00009101 1.04574423 2.21642099  4652.78021666   1.0     2.0
Ow C  4.03686677 15.09817069  1.00000323 1.03838111  0.16372013 9.00010553 1.12057182 2.96484087 21887.14173222   1.0     1.2
Hw C  3.08246994  6.412090180 1.00000265 2.89390420 -1.85748759 9.00009101 1.04574423 2.21642099  4652.78021666   1.0     1.2

# # The ILPs for other systems are set to zero
H Ow  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
H Hw  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
Ow H  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
Hw H  5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2

Ow Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
Hw Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
Ow Hw 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
Hw Ow 5.45369612 6.18172364 1.25025450 0.00000000 0.00000000 9.05706482 1.23249498 2.77577173 0.00000000    1.0     1.2
